4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-(N-methyl-4-pyrrolidin-1-ylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide

C33H36FN5O2 — CID 11851773

IUPAC4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-(N-methyl-4-pyrrolidin-1-ylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide
SMILESCN(c1ccc(N2CCCC2)cc1)c1nc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2F)cn(C)c1=O
InChIInChI=1S/C33H36FN5O2/c1-33(2,3)23-13-11-22(12-14-23)31(40)36-27-10-8-9-26(29(27)34)28-21-37(4)32(41)30(35-28)38(5)24-15-17-25(18-16-24)39-19-6-7-20-39/h8-18,21H,6-7,19-20H2,1-5H3,(H,36,40)
InChIKeyGAIFOLCPWRVERE-UHFFFAOYSA-N
MW553.68 g/mol
LogP6.50
Rot. Bonds6

About 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-(N-methyl-4-pyrrolidin-1-ylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide

4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-(N-methyl-4-pyrrolidin-1-ylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide (PubChem CID 11851773) has the molecular formula C33H36FN5O2 and a molecular weight of 553.68 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-(N-methyl-4-pyrrolidin-1-ylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-(N-methyl-4-pyrrolidin-1-ylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide
PubChem CID11851773
Molecular FormulaC33H36FN5O2
Molecular Weight553.68 g/mol
Exact Mass553.29
IUPAC Name4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-(N-methyl-4-pyrrolidin-1-ylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide
SMILESCN(c1ccc(N2CCCC2)cc1)c1nc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2F)cn(C)c1=O
InChIInChI=1S/C33H36FN5O2/c1-33(2,3)23-13-11-22(12-14-23)31(40)36-27-10-8-9-26(29(27)34)28-21-37(4)32(41)30(35-28)38(5)24-15-17-25(18-16-24)39-19-6-7-20-39/h8-18,21H,6-7,19-20H2,1-5H3,(H,36,40)
InChIKeyGAIFOLCPWRVERE-UHFFFAOYSA-N
XLogP6.50
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.68
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-(N-methyl-4-pyrrolidin-1-ylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-(N-methyl-4-pyrrolidin-1-ylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-(N-methyl-4-pyrrolidin-1-ylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide (CID 11851773) is 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-(N-methyl-4-pyrrolidin-1-ylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-(N-methyl-4-pyrrolidin-1-ylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-(N-methyl-4-pyrrolidin-1-ylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide is CN(c1ccc(N2CCCC2)cc1)c1nc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2F)cn(C)c1=O.
What is the InChIKey of 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-(N-methyl-4-pyrrolidin-1-ylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide?
The InChIKey is GAIFOLCPWRVERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN5O2/c1-33(2,3)23-13-11-22(12-14-23)31(40)36-27-10-8-9-26(29(27)34)28-21-37(4)32(41)30(35-28)38(5)24-15-17-25(18-16-24)39-19-6-7-20-39/h8-18,21H,6-7,19-20H2,1-5H3,(H,36,40).
What are the key properties of 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-(N-methyl-4-pyrrolidin-1-ylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide?
4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-(N-methyl-4-pyrrolidin-1-ylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide has a molecular weight of 553.68 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-(N-methyl-4-pyrrolidin-1-ylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide is sourced from PubChem (CID 11851773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).